tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate

C16H17N3O5 — CID 118958382

IUPACtert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)NC2(C(=O)Nc3ccccc32)C1=O
InChIInChI=1S/C16H17N3O5/c1-15(2,3)24-11(20)8-19-13(22)16(18-14(19)23)9-6-4-5-7-10(9)17-12(16)21/h4-7H,8H2,1-3H3,(H,17,21)(H,18,23)
InChIKeyDSYIFZQCAUSXPP-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.73
Rot. Bonds2

About tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate

tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate (PubChem CID 118958382) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate
PubChem CID118958382
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Nametert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)NC2(C(=O)Nc3ccccc32)C1=O
InChIInChI=1S/C16H17N3O5/c1-15(2,3)24-11(20)8-19-13(22)16(18-14(19)23)9-6-4-5-7-10(9)17-12(16)21/h4-7H,8H2,1-3H3,(H,17,21)(H,18,23)
InChIKeyDSYIFZQCAUSXPP-UHFFFAOYSA-N
XLogP0.73
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate?
The IUPAC name of tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate (CID 118958382) is tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate?
The canonical SMILES for tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate is CC(C)(C)OC(=O)CN1C(=O)NC2(C(=O)Nc3ccccc32)C1=O.
What is the InChIKey of tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate?
The InChIKey is DSYIFZQCAUSXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-15(2,3)24-11(20)8-19-13(22)16(18-14(19)23)9-6-4-5-7-10(9)17-12(16)21/h4-7H,8H2,1-3H3,(H,17,21)(H,18,23).
What are the key properties of tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate?
tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate has a molecular weight of 331.33 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate is sourced from PubChem (CID 118958382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).